CAS 16534-12-6 4-Bromo-3,5-dihydroxybenzoic acid (HCID 86023)

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Basic information

CAS: 16534-12-6
Standard SMILES: O=C(O)c1cc(O)c(Br)c(O)c1
InChIKey: NUTRHYYFCDEALP-UHFFFAOYSA-N
Molecular formula: C7H5BrO4
Average molar mass: 233.02 g/mol
Monoisotopic mass: 231.93712074

Names & identifiers

Preferred name: 4-Bromo-3,5-dihydroxybenzoic acid
IUPAC: 4-bromo-3,5-dihydroxybenzoic acid
English name: 4-Bromo-3,5-dihydroxybenzoic acid
Molecular formula: C7H5BrO4
Molecular weight: 233.02

Names & synonyms

4-Bromo-3,5-dihydroxybenzoic acid16534-12-6Benzoic acid, 4-bromo-3,5-dihydroxy-NSC 151972EINECS 240-606-4DTXSID6066076RefChem:98108DTXCID2035308240-606-4InChI=1/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12NUTRHYYFCDEALP-UHFFFAOYSA-N4-Bromo-3,5-resorcylic acid

Show more names

LABOTEST-BB LT004553164-Bromo-α-resorcylic acidBromo dihydroxybenzoic acid4-BROMO-ALPHA-RESORCYLIC ACID4-Bromo-3,5-dihydroxybenzoicaci3,5-DIHYDROXY-4-BROMOBENZOICACID4-BROMO-3,5-DIHYDROXYBENZIC ACID4-Bromo-3,5-dihydoxybenzoic acid

MFCD000025134-bromo-3,5-dihydroxy-benzoic acidNSC151972.alpha.-Resorcylic acid, 4-bromo-AB8348AKOS015888244CS-W009490NSC-151972

Database identifiers

CAS: 16534-12-6
PubChem CID: 86023
DTXSID: DTXSID6066076
UNII: END6EW7UYT
EC Number: 240-606-4
Nikkaji: J76.663A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

LogP1.75

Physicochemical properties

Melting point: 274 · 274-276 °C (lit.)
Boiling point: 387.1 · 387.1±42.0 °C(Predicted)
Density: 2.026 · 2.026±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 3.73 · 3.73±0.10(Predicted)
form: Powder
color: White to cream or pink
Sensitive: Light Sensitive
BRN: 2368265 · 2368265
InChI: 1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChIKey: NUTRHYYFCDEALP-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(O)c(Br)c(O)c1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoic acid, 4-bromo-3,5-dihydroxy-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338